2-bromo-3,7,7-trimethylcyclooct-2-en-1-one

C11H17BrO — CID 131870973

IUPAC2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
SMILESCC1=C(Br)C(=O)CC(C)(C)CCC1
InChIInChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h4-7H2,1-3H3
InChIKeyCQJMZMZAUYVDKZ-UHFFFAOYSA-N
MW245.16 g/mol
LogP3.82
Rot. Bonds

About 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one

2-bromo-3,7,7-trimethylcyclooct-2-en-1-one (PubChem CID 131870973) has the molecular formula C11H17BrO and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one.

Molecular Properties

Compound Name2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
PubChem CID131870973
Molecular FormulaC11H17BrO
Molecular Weight245.16 g/mol
Exact Mass244.05
IUPAC Name2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
SMILESCC1=C(Br)C(=O)CC(C)(C)CCC1
InChIInChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h4-7H2,1-3H3
InChIKeyCQJMZMZAUYVDKZ-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
The IUPAC name of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one (CID 131870973) is 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one.
What is the SMILES notation for 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
The canonical SMILES for 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one is CC1=C(Br)C(=O)CC(C)(C)CCC1.
What is the InChIKey of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
The InChIKey is CQJMZMZAUYVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h4-7H2,1-3H3.
What are the key properties of 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one?
2-bromo-3,7,7-trimethylcyclooct-2-en-1-one has a molecular weight of 245.16 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,7,7-trimethylcyclooct-2-en-1-one is sourced from PubChem (CID 131870973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).